CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195143_p7 (2537825)

Formula C₁₉H₁₈F₂N₅O

MW 370.38

InChIKey KBQGPFZOQCYGRT-BETMSBAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.7261

PSA 57.27

MR 97.7427

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.94472

PM7_Total_Energy_ev -4724.34841

PM7_Electronic_Energy_ev -34490.38112

PM7_Dipole_Debye 11.37902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.005

PM7_LUMO_Energy_ev -4.615

PM7_COSMO_Area_square_ang 367.31

PM7_COSMO_Volue_cubic_ang 417.84

PM7_Electron_Affinity_ev 4.615

PM7_Ionization_Energy_ev 12.005

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -8.31

PM7_Electronigativity_ev 8.31

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 9.344533152909337

OPENEYE_Name (2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(5-fluoro-2-pyridyl)-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1cc(ccc1C[NH+]2CC3C(C2)OCc4n3nnc4c5ccc(cn5)F)F

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1ccc(cn1)F

InChI 1/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)15-6-5-14(21)7-22-15/h1-7,16,18H,8-11H2/p+1/fC19H18F2N5O/h25H/q+1

InChI_3D 1S/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)15-6-5-14(21)7-22-15/h1-7,16,18H,8-11H2/p+1/t16-,18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,19,15,16,14,8,9,10,11,17,13,18,12,26,27,20,21,22,24,23,25/E:(1,2)(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNN+OFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s11;d12;s13;;;s15;s16s17;s8;s7d11;s12;d21;s13s17s22;s15s16s19;s14s18;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;/rC:7.1815,1.5192,0;7.5423,-.1779,0;8.1647,1.7282,0;8.5255,.0311,0;-1.1856,3.3099,0;-.4392,2.6443,0;-2.3442,2.0183,0;6.8753,.5672,0;8.8417,.9852,0;-2.137,3.0019,0;-.6464,1.6607,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;5.8971,.3592,0;-1.6,1.3427,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;9.8199,1.1932,0;-2.8804,3.6707,0;6.8464,1.8902,0;7.3871,-.6532,0;8.3178,2.2042,0;8.859,-.3414,0;-1.0825,3.7992,0;.0358,2.8004,0;-2.8199,1.8643,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;

Duplicates CHEMBL5195143_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p7.sdf

Formula	C₁₉H₁₈F₂N₅O
MW	370.38
InChIKey	KBQGPFZOQCYGRT-BETMSBAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.7261
PSA	57.27
MR	97.7427
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.94472
PM7_Total_Energy_ev	-4724.34841
PM7_Electronic_Energy_ev	-34490.38112
PM7_Dipole_Debye	11.37902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.005
PM7_LUMO_Energy_ev	-4.615
PM7_COSMO_Area_square_ang	367.31
PM7_COSMO_Volue_cubic_ang	417.84
PM7_Electron_Affinity_ev	4.615
PM7_Ionization_Energy_ev	12.005
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-8.31
PM7_Electronigativity_ev	8.31
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	9.344533152909337
OPENEYE_Name	(2~{R},4~{S},6~{R})-4-[(4-fluorophenyl)methyl]-10-(5-fluoro-2-pyridyl)-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(ccc1C[NH+]2CC3C(C2)OCc4n3nnc4c5ccc(cn5)F)F
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1C[C@@H]2[C@@H](C1)n1nnc(c1CO2)c1ccc(cn1)F
InChI	1/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)15-6-5-14(21)7-22-15/h1-7,16,18H,8-11H2/p+1/fC19H18F2N5O/h25H/q+1
InChI_3D	1S/C19H17F2N5O/c20-13-3-1-12(2-4-13)8-25-9-16-18(10-25)27-11-17-19(23-24-26(16)17)15-6-5-14(21)7-22-15/h1-7,16,18H,8-11H2/p+1/t16-,18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,19,15,16,14,8,9,10,11,17,13,18,12,26,27,20,21,22,24,23,25/E:(1,2)(3,4)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNN+OFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s11;d12;s13;;;s15;s16s17;s8;s7d11;s12;d21;s13s17s22;s15s16s19;s14s18;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s24;/rC:7.1815,1.5192,0;7.5423,-.1779,0;8.1647,1.7282,0;8.5255,.0311,0;-1.1856,3.3099,0;-.4392,2.6443,0;-2.3442,2.0183,0;6.8753,.5672,0;8.8417,.9852,0;-2.137,3.0019,0;-.6464,1.6607,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;3.2641,-.4148,0;4.0799,.9981,0;2.5895,.3345,0;3.0937,1.2078,0;5.8971,.3592,0;-1.6,1.3427,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;9.8199,1.1932,0;-2.8804,3.6707,0;6.8464,1.8902,0;7.3871,-.6532,0;8.3178,2.2042,0;8.859,-.3414,0;-1.0825,3.7992,0;.0358,2.8004,0;-2.8199,1.8643,0;1.1144,2.2535,0;1.6712,2.5741,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;2.3416,.7687,0;3.3882,1.6119,0;6.0011,-.1299,0;5.7932,.8483,0;4.3399,-.4802,0;
Duplicates	CHEMBL5195143_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195143_p7.sdf